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HEAS Data Platform · Materials Science Database

Rb2TaCl5O

Alexandria ALEX

Alex-ID: agm005167607 · Space group: I4mm (#107)

Basic Information

Formula
Rb2TaCl5O
Alex-ID
agm005167607
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
265.94
ų
Cell a
7.3013
Å
Cell b
7.3013
Å
Cell c
7.3013
Å
α angle
86.41
°
β angle
122.10
°
γ angle
122.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TaCl5O
Rb
2.00 · 22.2%
Ta
1.00 · 11.1%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-2.2734
eV/atom
Corrected total energy
-45.4756
eV
Raw total energy
-44.7733
eV

Electronic Structure

Indirect band gap
2.6829
eV
Direct band gap
2.7094
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

RbTaCl4O RbCl

Computed at

2023-01-17 17:12:30.762652

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167607).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005167607
data_agm005167607
_cell_length_a     7.30128
_cell_length_b     7.30128
_cell_length_c     7.30128
_cell_angle_alpha  86.40753
_cell_angle_beta   122.09534
_cell_angle_gamma  122.09534
_cell_volume       265.93610
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.50000 0.24576 0.74576 1.00000
  Rb2 Rb 0.50000 0.74576 0.24576 1.00000
  Ta1 Ta 1.00000 0.97708 0.97708 1.00000
  Cl1 Cl 0.48181 0.23940 0.23940 1.00000
  Cl2 Cl 0.51819 0.75759 0.75759 1.00000
  Cl3 Cl 0.00000 0.75759 0.23940 1.00000
  Cl4 Cl 0.00000 0.23940 0.75759 1.00000
  Cl5 Cl 1.00000 0.22606 0.22606 1.00000
  O1 O 0.00000 0.81141 0.81141 1.00000
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